[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C20H33ClN4O3+2 — CID 8913671

IUPAC[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H31ClN4O3/c1-16(2)22-19(26)14-23(3)15-20(27)25-10-8-24(9-11-25)12-13-28-18-6-4-17(21)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,22,26)/p+2
InChIKeyKFYUYBDKIPSDIM-UHFFFAOYSA-P
MW412.96 g/mol
LogP-1.51
Rot. Bonds9

About [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8913671) has the molecular formula C20H33ClN4O3+2 and a molecular weight of 412.96 g/mol. Its IUPAC name is [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8913671
Molecular FormulaC20H33ClN4O3+2
Molecular Weight412.96 g/mol
Exact Mass412.22
IUPAC Name[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC(C)NC(=O)C[NH+](C)CC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H31ClN4O3/c1-16(2)22-19(26)14-23(3)15-20(27)25-10-8-24(9-11-25)12-13-28-18-6-4-17(21)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,22,26)/p+2
InChIKeyKFYUYBDKIPSDIM-UHFFFAOYSA-P
XLogP-1.51
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8693249
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9029948
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate
CID 9475072
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711796
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9260199
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9259647
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
2-[[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 8907064
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 9268265
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 9260284
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
2-(4-chlorophenoxy)ethyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8676736

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8913671) is [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC(C)NC(=O)C[NH+](C)CC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is KFYUYBDKIPSDIM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H31ClN4O3/c1-16(2)22-19(26)14-23(3)15-20(27)25-10-8-24(9-11-25)12-13-28-18-6-4-17(21)5-7-18/h4-7,16H,8-15H2,1-3H3,(H,22,26)/p+2.
What are the key properties of [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 412.96 g/mol, XLogP of -1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8913671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).